4-[3-(5-chlorothiophen-2-yl)phenyl]-4H-1,2,4-triazole

• ChemBase ID: 733986
• Molecular Formular: C12H8ClN3S
• Molecular Mass: 261.73002
• Monoisotopic Mass: 261.01274595
• SMILES: n1(c2cc(c3sc(cc3)Cl)ccc2)cnnc1
• Canonical SMILES: Clc1ccc(s1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C12H8ClN3S/c13-12-5-4-11(17-12)9-2-1-3-10(6-9)16-7-14-15-8-16/h1-8H
• InChIKey: DGQYLHQGWFRKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(5-chlorothiophen-2-yl)phenyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[3-(5-chlorothiophen-2-yl)phenyl]-1,2,4-triazole
• Synonyms: 4-[3-(5-chloro-2-thienyl)phenyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.970237
• LogD (pH = 7.4): 2.970371
• Log P: 2.9703727
• Molar Refractivity: 80.2134 cm^3
• Polarizability: 28.05083 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.53
• LOG S: -4.12
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2